diff --git a/.github/workflows/aiida.yml b/.github/workflows/aiida.yml deleted file mode 100644 index e269ed6..0000000 --- a/.github/workflows/aiida.yml +++ /dev/null @@ -1,33 +0,0 @@ -name: aiida - -on: - push: - branches: [ main ] - pull_request: - -jobs: - build: - - runs-on: ubuntu-latest - - steps: - - uses: actions/checkout@v4 - - uses: conda-incubator/setup-miniconda@v3 - with: - auto-update-conda: true - python-version: "3.12" - environment-file: environment.yml - auto-activate-base: false - - name: Installation and setup - shell: bash -l {0} - run: | - pip install -e qe_xml_parser - pip install -e python_workflow_definition - conda install -c conda-forge jupyter papermill - verdi presto --profile-name pwd - - name: Tests - shell: bash -l {0} - run: | - export ESPRESSO_PSEUDO=$(pwd)/espresso/pseudo - papermill aiida_simple.ipynb aiida_simple_out.ipynb -k "python3" - papermill aiida_qe.ipynb aiida_qe_out.ipynb -k "python3" diff --git a/.github/workflows/jobflow.yml b/.github/workflows/jobflow.yml deleted file mode 100644 index bc9a53c..0000000 --- a/.github/workflows/jobflow.yml +++ /dev/null @@ -1,33 +0,0 @@ -name: jobflow - -on: - push: - branches: [ main ] - pull_request: - -jobs: - build: - - runs-on: ubuntu-latest - - steps: - - uses: actions/checkout@v4 - - uses: conda-incubator/setup-miniconda@v3 - with: - auto-update-conda: true - python-version: "3.12" - environment-file: environment.yml - auto-activate-base: false - - name: Installation and setup - shell: bash -l {0} - run: | - pip install -e qe_xml_parser - pip install -e python_workflow_definition - conda install -c conda-forge jupyter papermill - verdi presto --profile-name pwd - - name: Tests - shell: bash -l {0} - run: | - export ESPRESSO_PSEUDO=$(pwd)/espresso/pseudo - papermill jobflow_simple.ipynb jobflow_simple_out.ipynb -k "python3" - papermill jobflow_qe.ipynb jobflow_qe_out.ipynb -k "python3" \ No newline at end of file diff --git a/.github/workflows/load.yml b/.github/workflows/qe.yml similarity index 69% rename from .github/workflows/load.yml rename to .github/workflows/qe.yml index ab550cd..4ab4cb2 100644 --- a/.github/workflows/load.yml +++ b/.github/workflows/qe.yml @@ -1,4 +1,4 @@ -name: universal +name: quantum espresso on: push: @@ -12,6 +12,9 @@ jobs: steps: - uses: actions/checkout@v4 + - name: Setup environment + shell: bash -l {0} + run: tail --lines=+4 environment_qe.yml >> environment.yml - uses: conda-incubator/setup-miniconda@v3 with: auto-update-conda: true @@ -29,5 +32,7 @@ jobs: shell: bash -l {0} run: | export ESPRESSO_PSEUDO=$(pwd)/espresso/pseudo - papermill universal_workflow_simple.ipynb universal_workflow_simple_out.ipynb -k "python3" + papermill aiida_qe.ipynb aiida_qe_out.ipynb -k "python3" + papermill jobflow_qe.ipynb jobflow_qe_out.ipynb -k "python3" + papermill pyiron_base_qe.ipynb pyiron_base_qe_out.ipynb -k "python3" papermill universal_workflow_qe.ipynb universal_workflow_qe_out.ipynb -k "python3" diff --git a/.github/workflows/pyiron.yml b/.github/workflows/simple.yml similarity index 74% rename from .github/workflows/pyiron.yml rename to .github/workflows/simple.yml index 808e152..027141d 100644 --- a/.github/workflows/pyiron.yml +++ b/.github/workflows/simple.yml @@ -1,4 +1,4 @@ -name: pyiron +name: simple on: push: @@ -21,13 +21,13 @@ jobs: - name: Installation and setup shell: bash -l {0} run: | - pip install -e qe_xml_parser pip install -e python_workflow_definition conda install -c conda-forge jupyter papermill verdi presto --profile-name pwd - name: Tests shell: bash -l {0} run: | - export ESPRESSO_PSEUDO=$(pwd)/espresso/pseudo + papermill aiida_simple.ipynb aiida_simple_out.ipynb -k "python3" + papermill jobflow_simple.ipynb jobflow_simple_out.ipynb -k "python3" papermill pyiron_base_simple.ipynb pyiron_base_simple_out.ipynb -k "python3" - papermill pyiron_base_qe.ipynb pyiron_base_qe_out.ipynb -k "python3" + papermill universal_workflow_simple.ipynb universal_workflow_simple_out.ipynb -k "python3" \ No newline at end of file diff --git a/README.md b/README.md index 78e0c1d..77f9726 100644 --- a/README.md +++ b/README.md @@ -70,7 +70,7 @@ The second workflow example is the calculation of an energy volume curve with Qu initial structure is relaxed, afterward it is strained and the total energy is calculated. * [quantum_espresso_workflow.py](quantum_espresso_workflow.py) Python functions * [workflow_qe.json](workflow_qe.json) Workflow definition in the Python Workflow Definition. -* [environment.yml](environment.yml) Conda environment +* [environment_qe.yml](environment_qe.yml) Conda environment | Example | Explanation | |------------------------------------------------------------|---------------------------------------------------------------------------------------------------------------------------| diff --git a/environment.yml b/environment.yml index 1a072fc..ad6ddd9 100644 --- a/environment.yml +++ b/environment.yml @@ -2,15 +2,9 @@ channels: - conda-forge dependencies: - python=3.12 -- pyiron_base=0.11.8 -- qe=7.2 -- qe-tools=2.0.0 -- ase=3.24.0 -- matplotlib=3.10.1 -- xmlschema=3.4.3 - jobflow=0.1.19 +- pyiron_base=0.11.8 - pygraphviz=1.14 -- optimade=1.2.3 - pip - pip: - aiida-workgraph==0.5.1 diff --git a/environment_qe.yml b/environment_qe.yml new file mode 100644 index 0000000..c3fcb89 --- /dev/null +++ b/environment_qe.yml @@ -0,0 +1,9 @@ +channels: +- conda-forge +dependencies: +- ase=3.24.0 +- matplotlib=3.10.1 +- xmlschema=3.4.3 +- optimade=1.2.3 +- qe=7.2 +- qe-tools=2.0.0 \ No newline at end of file